1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine

• ChemBase编号: 6036
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: Nc1c(cnn1c1ccc(F)cc1)C(=O)c1cccc(OC2CCNCC2)c1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1
• InChI: InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
• InChIKey: QKZZJXRGCHXIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]pyrazol-3-amine
• 别名: [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE

登记号

• PubChem SID: 160969461; 99444894
• PubChem CID: 5327066

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14150561
• LogD (pH = 7.4): 0.78214407
• Log P: 3.0575712
• 摩尔折射率: 105.7849 cm^3
• 极化性: 40.526543 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.56
• LOG S: -4.5
• 溶解度: 1.21e-02 g/l

详细说明

DrugBank - DB08423

Drug information: experimental